CID 66122

50-94-2

Structural Information

Molecular Formula
C7H4N4O5
SMILES
C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=O)NC2=O
InChI
InChI=1S/C7H4N4O5/c12-6-5(9-10-7(13)8-6)3-1-2-4(16-3)11(14)15/h1-2H,(H2,8,10,12,13)
InChIKey
OYQZCMCEAPUWHK-UHFFFAOYSA-N
Compound name
6-(5-nitrofuran-2-yl)-2H-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

224.01817 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.02545 139.7
[M+Na]+ 247.00739 149.5
[M-H]- 223.01089 142.2
[M+NH4]+ 242.05199 152.0
[M+K]+ 262.98133 142.6
[M+H-H2O]+ 207.01543 136.3
[M+HCOO]- 269.01637 161.2
[M+CH3COO]- 283.03202 173.6
[M+Na-2H]- 244.99284 148.7
[M]+ 224.01762 137.8
[M]- 224.01872 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe